Alternatives and similar repositories for iam-notebooks

Users that are interested in iam-notebooks are comparing it to the libraries listed below

• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆35Updated 3 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated 2 weeks ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆22Updated 5 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last month
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆44Updated 3 months ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 4 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• ICAMS / python-ace
  ☆98Updated 11 months ago
• simongravelle / DOS-VACF-LAMMPS
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆19Updated last year
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆89Updated this week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆104Updated 2 weeks ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆68Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated this week